CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04593_s0_p7 (4903)

Formula C₂₇H₃₈N₇O₆S

MW 588.7

InChIKey UBGNMISWPGURDN-JWSMVNEBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 41

Number_Rings 2

Number_Bonds 81

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 13

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.09

logP 5.3023

PSA 254.13

MR 157.795

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.96255

PM7_Total_Energy_ev -7075.59271

PM7_Electronic_Energy_ev -74864.96515

PM7_Dipole_Debye 37.44556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.145

PM7_LUMO_Energy_ev -5.146

PM7_COSMO_Area_square_ang 533.89

PM7_COSMO_Volue_cubic_ang 700.02

PM7_Electron_Affinity_ev 5.146

PM7_Ionization_Energy_ev 10.145

PM7_Energy_Gap_ev 4.999

PM7_Global_Hardness_ev 2.4995

PM7_Global_Softness_ev 0.40008001600320064

PM7_Chemical_Potential_ev -7.6455

PM7_Electronigativity_ev 7.6455

PM7_Back_Donation_Energy_ev -0.624875

PM7_Electrophilicity_ev 11.693072664532906

OPENEYE_Name 3-[[(1~{S},2~{R})-1-[[(1~{S})-4-amino-1-[[4-[amino(azaniumylidene)methyl]phenyl]methylcarbamoyl]-4-azaniumylidene-butyl]carbamoyl]-2-methyl-butyl]sulfamoylmethyl]benzoate

SMILES c1cc(cc(c1)CS(=O)(=O)NC(C(=O)NC(C(=O)NCc2ccc(cc2)C(=[NH2+])N)CCC(=[NH2+])N)C(C)CC)C(=O)[O-]

Canonical_SMILES CC[C@H]([C@@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=[NH2])N)CCC(=[NH2])N)NS(=O)(=O)Cc1cccc(c1)C(=O)O)C

InChI 1/C27H37N7O6S/c1-3-16(2)23(34-41(39,40)15-18-5-4-6-20(13-18)27(37)38)26(36)33-21(11-12-22(28)29)25(35)32-14-17-7-9-19(10-8-17)24(30)31/h4-10,13,16,21,23,34H,3,11-12,14-15H2,1-2H3,(H3,28,29)(H3,30,31)(H,32,35)(H,33,36)(H,37,38)/p+1/fC27H38N7O6S/h32-33H,28-31H2/q+1

InChI_3D 1S/C27H39N7O6S/c1-3-16(2)23(34-41(39,40)15-18-5-4-6-20(13-18)27(37)38)26(36)33-21(11-12-22(28)29)25(35)32-14-17-7-9-19(10-8-17)24(30)31/h4-10,13,16,21,23,34H,3,11-12,14-15,28-31H2,1-2H3,(H,32,35)(H,33,36)(H,37,38)/t16-,21+,23+/m1/s1

AuxInfo 1/1/N:18,19,23,1,5,2,6,7,3,4,24,22,8,20,21,27,11,12,9,10,25,15,26,13,16,17,14,29,31,28,30,32,33,34,36,37,35,40,38,39,41/E:(7,8)(9,10)(28,29)(30,31)(37,38)(39,40)/F:m/E:m/CRV:41.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;s6d7;d5s8;s9;s10;;;;;;s11;s12;s15;s18;s22;s16s24;s17;s19s23s26;d13;d15;s13;s15;s16s20;s17s25;s26;d14;d16;d17;;;s14;s21s34d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s30;s31;s31;s32;s33;s34;s28;s29;/rC:-.8675,.4975,0;;-3.6417,11.583,0;-2.1391,12.4505,0;-.8675,1.5027,0;-3.1391,10.7125,0;-1.6365,11.58,0;.8675,1.5027,0;-3.1392,12.4476,0;.8675,.4975,0;-2.134,10.7066,0;0,2.0104,0;-3.6392,13.3136,0;1.7328,-.0038,0;-3.7321,5.7425,0;-1.634,8.1085,0;.366,6.3764,0;2.7321,4.2783,0;2.5981,6.5104,0;-1.634,9.8405,0;0,3.0104,0;-2.866,6.2425,0;2.2321,5.1444,0;-2,6.7425,0;-1.134,7.2425,0;.866,5.5104,0;1.7321,6.0104,0;-4.6392,13.3136,0;-3.7321,4.7425,0;-3.1392,14.1797,0;-4.5981,6.2425,0;-1.134,8.9745,0;-.634,6.3764,0;0,5.0104,0;1.7313,-1.0038,0;-2.634,8.1085,0;.866,7.2425,0;-1,4.0104,0;1,4.0104,0;2.5995,.495,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-4.1417,11.5837,0;-1.8898,12.8839,0;-1.3012,1.7514,0;-3.3904,10.2802,0;-1.1365,11.5815,0;1.3012,1.7514,0;2.299,4.0283,0;3.1651,4.5283,0;2.9821,3.8453,0;2.8481,6.0774,0;2.3481,6.9434,0;3.0311,6.7604,0;-2.067,9.5905,0;-1.201,10.0905,0;-.5,3.0104,0;.5,3.0104,0;-2.616,5.8094,0;-3.116,6.6755,0;2.6651,5.3944,0;1.799,4.8944,0;-1.75,6.3094,0;-2.25,7.1755,0;-.701,7.4925,0;1.116,5.0774,0;1.4821,6.4434,0;-4.8892,13.7466,0;-4.1651,4.4925,0;-2.6392,14.1797,0;-3.3892,14.6127,0;-4.5981,6.7425,0;-5.0311,5.9925,0;-.634,8.9745,0;-.884,5.9434,0;-.433,5.2604,0;-4.8892,12.8806,0;-3.299,4.4925,0;

Duplicates DB04593_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04593_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04593_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04593_s0_p7.sdf

Formula	C₂₇H₃₈N₇O₆S
MW	588.7
InChIKey	UBGNMISWPGURDN-JWSMVNEBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	41
Number_Rings	2
Number_Bonds	81
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	13
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.09
logP	5.3023
PSA	254.13
MR	157.795
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.96255
PM7_Total_Energy_ev	-7075.59271
PM7_Electronic_Energy_ev	-74864.96515
PM7_Dipole_Debye	37.44556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.145
PM7_LUMO_Energy_ev	-5.146
PM7_COSMO_Area_square_ang	533.89
PM7_COSMO_Volue_cubic_ang	700.02
PM7_Electron_Affinity_ev	5.146
PM7_Ionization_Energy_ev	10.145
PM7_Energy_Gap_ev	4.999
PM7_Global_Hardness_ev	2.4995
PM7_Global_Softness_ev	0.40008001600320064
PM7_Chemical_Potential_ev	-7.6455
PM7_Electronigativity_ev	7.6455
PM7_Back_Donation_Energy_ev	-0.624875
PM7_Electrophilicity_ev	11.693072664532906
OPENEYE_Name	3-[[(1~{S},2~{R})-1-[[(1~{S})-4-amino-1-[[4-[amino(azaniumylidene)methyl]phenyl]methylcarbamoyl]-4-azaniumylidene-butyl]carbamoyl]-2-methyl-butyl]sulfamoylmethyl]benzoate
SMILES	c1cc(cc(c1)CS(=O)(=O)NC(C(=O)NC(C(=O)NCc2ccc(cc2)C(=[NH2+])N)CCC(=[NH2+])N)C(C)CC)C(=O)[O-]
Canonical_SMILES	CC[C@H]([C@@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=[NH2])N)CCC(=[NH2])N)NS(=O)(=O)Cc1cccc(c1)C(=O)O)C
InChI	1/C27H37N7O6S/c1-3-16(2)23(34-41(39,40)15-18-5-4-6-20(13-18)27(37)38)26(36)33-21(11-12-22(28)29)25(35)32-14-17-7-9-19(10-8-17)24(30)31/h4-10,13,16,21,23,34H,3,11-12,14-15H2,1-2H3,(H3,28,29)(H3,30,31)(H,32,35)(H,33,36)(H,37,38)/p+1/fC27H38N7O6S/h32-33H,28-31H2/q+1
InChI_3D	1S/C27H39N7O6S/c1-3-16(2)23(34-41(39,40)15-18-5-4-6-20(13-18)27(37)38)26(36)33-21(11-12-22(28)29)25(35)32-14-17-7-9-19(10-8-17)24(30)31/h4-10,13,16,21,23,34H,3,11-12,14-15,28-31H2,1-2H3,(H,32,35)(H,33,36)(H,37,38)/t16-,21+,23+/m1/s1
AuxInfo	1/1/N:18,19,23,1,5,2,6,7,3,4,24,22,8,20,21,27,11,12,9,10,25,15,26,13,16,17,14,29,31,28,30,32,33,34,36,37,35,40,38,39,41/E:(7,8)(9,10)(28,29)(30,31)(37,38)(39,40)/F:m/E:m/CRV:41.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;s6d7;d5s8;s9;s10;;;;;;s11;s12;s15;s18;s22;s16s24;s17;s19s23s26;d13;d15;s13;s15;s16s20;s17s25;s26;d14;d16;d17;;;s14;s21s34d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s30;s31;s31;s32;s33;s34;s28;s29;/rC:-.8675,.4975,0;;-3.6417,11.583,0;-2.1391,12.4505,0;-.8675,1.5027,0;-3.1391,10.7125,0;-1.6365,11.58,0;.8675,1.5027,0;-3.1392,12.4476,0;.8675,.4975,0;-2.134,10.7066,0;0,2.0104,0;-3.6392,13.3136,0;1.7328,-.0038,0;-3.7321,5.7425,0;-1.634,8.1085,0;.366,6.3764,0;2.7321,4.2783,0;2.5981,6.5104,0;-1.634,9.8405,0;0,3.0104,0;-2.866,6.2425,0;2.2321,5.1444,0;-2,6.7425,0;-1.134,7.2425,0;.866,5.5104,0;1.7321,6.0104,0;-4.6392,13.3136,0;-3.7321,4.7425,0;-3.1392,14.1797,0;-4.5981,6.2425,0;-1.134,8.9745,0;-.634,6.3764,0;0,5.0104,0;1.7313,-1.0038,0;-2.634,8.1085,0;.866,7.2425,0;-1,4.0104,0;1,4.0104,0;2.5995,.495,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-4.1417,11.5837,0;-1.8898,12.8839,0;-1.3012,1.7514,0;-3.3904,10.2802,0;-1.1365,11.5815,0;1.3012,1.7514,0;2.299,4.0283,0;3.1651,4.5283,0;2.9821,3.8453,0;2.8481,6.0774,0;2.3481,6.9434,0;3.0311,6.7604,0;-2.067,9.5905,0;-1.201,10.0905,0;-.5,3.0104,0;.5,3.0104,0;-2.616,5.8094,0;-3.116,6.6755,0;2.6651,5.3944,0;1.799,4.8944,0;-1.75,6.3094,0;-2.25,7.1755,0;-.701,7.4925,0;1.116,5.0774,0;1.4821,6.4434,0;-4.8892,13.7466,0;-4.1651,4.4925,0;-2.6392,14.1797,0;-3.3892,14.6127,0;-4.5981,6.7425,0;-5.0311,5.9925,0;-.634,8.9745,0;-.884,5.9434,0;-.433,5.2604,0;-4.8892,12.8806,0;-3.299,4.4925,0;
Duplicates	DB04593_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04593_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04593_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04593_s0_p7.sdf